# Tag Info

12

To extend your 0K energies to finite temperature, you essentially need to add up the different sources of entropy. Some examples as reviewed by Hickel et al. [1]: Vibrational entropy (usually split into harmonic and anharmonic contributions) Electronic entropy Magnetic entropy Configurational entropy Each of these contributions has some underlying theory ...

11

SLURM I'll provide you with a general script to run QE on your HPC. This is with the assumption that the HPC facility is using SLURM as your workload manager and also with the assumption that you have the essential modules installed like openmpi (for parallel execution of the QE code) and intel compiler (in the example given below): #!/bin/bash #SBATCH --...

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LoadLeveler I would recommend to save the following shell script file with a name like submission.sh: #! /bin/ksh # @ job_name = Calculation_for_Parmeet # @ job_type=MPICH # @ error = job.err.$(jobid) # @ node = 2 # @ tasks_per_node = 20 # @ wall_clock_limit = 23:58:00 # @ notification = complete # @ notify_user = nike@hpqc.org # @ queue module load qe/6.... 6 Rosetta@home Research area: Protein structure prediction and disease related research (Alzheimer, HIV, COVID-19, etc.), but also a testing framework for new methods in structural bioinformatics Initiated by: University of Washington Present leader: Baker laboratory (University of Washington) Active: October 2005 to Present Supported OS: Windows, Mac, Linux, ... 3 SGE Disclaimer: I haven't ever used SGE before, so there may be some inaccuracies that other users can correct. However, it seems similar to other systems and the instructions from your university page seem sufficient. The example input is very similar to those already given: #!/bin/bash #$ -S /bin/bash #specifies shell #\$ -cwd #where to find ...

3

There are a number of open-source and commercial software that can do a completely random substitution alloy. In the open-source segment, you can try the python software: Pymatgen (https://pymatgen.org/). Atomsk (https://atomsk.univ-lille.fr/) is another great software to do this. I have tried to do this using Atomsk and it works perfectly. In the commercial ...

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